3-amino-4-chloro-N-(3-chloro-4-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 229478
• Molecular Formular: C13H12Cl2N2O2S
• Molecular Mass: 331.21758
• Monoisotopic Mass: 329.99965399
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H12Cl2N2O2S/c1-8-2-3-9(6-12(8)15)17-20(18,19)10-4-5-11(14)13(16)7-10/h2-7,17H,16H2,1H3
• InChIKey: ZAMORYKBCYRBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(3-chloro-4-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(3-chloro-4-methylphenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(3-chloro-4-methyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704601
• PubChem SID: 164285388
• PubChem CID: 3843782

CALCULATED PROPERTIES

• Acid pKa: 7.8449078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.35175
• LogD (pH = 7.4): 3.2377026
• Log P: 3.3534958
• Molar Refractivity: 82.2414 cm^3
• Polarizability: 31.90292 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.028

Product Information

• Purity: 95%